CID 6483278

4-(3-acetyl-2-thienyl)-3-[[4-[1-cyclohexyl-5-(1h-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]benzoic acid

Structural Information

Molecular Formula
C34H30N6O4S
SMILES
CC(=O)C1=C(SC=C1)C2=C(C=C(C=C2)C(=O)O)COC3=CC=C(C=C3)C4=NC5=C(N4C6CCCCC6)C=CC(=C5)C7=NNN=N7
InChI
InChI=1S/C34H30N6O4S/c1-20(41)27-15-16-45-31(27)28-13-9-23(34(42)43)17-24(28)19-44-26-11-7-21(8-12-26)33-35-29-18-22(32-36-38-39-37-32)10-14-30(29)40(33)25-5-3-2-4-6-25/h7-18,25H,2-6,19H2,1H3,(H,42,43)(H,36,37,38,39)
InChIKey
FCPGLWUJSZJXJE-UHFFFAOYSA-N
Compound name
4-(3-acetylthiophen-2-yl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

618.2049 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 619.21218 234.9
[M+Na]+ 641.19412 241.4
[M-H]- 617.19762 247.4
[M+NH4]+ 636.23872 233.6
[M+K]+ 657.16806 233.9
[M+H-H2O]+ 601.20216 224.9
[M+HCOO]- 663.20310 242.3
[M+CH3COO]- 677.21875 239.7
[M+Na-2H]- 639.17957 226.3
[M]+ 618.20435 238.1
[M]- 618.20545 238.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.